4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole

C6H7BrF2N2 — CID 146049296

IUPAC4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole
SMILESCn1ncc(Br)c1C(C)(F)F
InChIInChI=1S/C6H7BrF2N2/c1-6(8,9)5-4(7)3-10-11(5)2/h3H,1-2H3
InChIKeyMDBMOHQSEZYGIN-UHFFFAOYSA-N
MW225.04 g/mol
LogP2.29
Rot. Bonds1

About 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole

4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole (PubChem CID 146049296) has the molecular formula C6H7BrF2N2 and a molecular weight of 225.04 g/mol. Its IUPAC name is 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole
PubChem CID146049296
Molecular FormulaC6H7BrF2N2
Molecular Weight225.04 g/mol
Exact Mass223.98
IUPAC Name4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole
SMILESCn1ncc(Br)c1C(C)(F)F
InChIInChI=1S/C6H7BrF2N2/c1-6(8,9)5-4(7)3-10-11(5)2/h3H,1-2H3
InChIKeyMDBMOHQSEZYGIN-UHFFFAOYSA-N
XLogP2.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 12615417
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4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 11831205
2-(4-bromo-1-methyl-1H-pyrazol-3-yl)acetonitrile
CID 60136507
3-bromo-4H,5H,6H-pyrrolo[1,2-b]pyrazole
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4-Bromo-1-(difluoromethyl)-3-methyl-1H-pyrazole
CID 46318312
4-Bromo-1-(difluoromethyl)-5-methyl-1H-pyrazole
CID 51000270
5-(Aminoethyl)-4-bromo-1-methyl-1H-pyrazole
CID 51341933
4-Bromo-5-Ethyl-1-Methyl-1H-Pyrazole
CID 57801631
4-bromo-3-ethyl-1-methyl-1H-pyrazole
CID 66008692
4-Bromo-5-cyclopropyl-1-methyl-1H-pyrazole
CID 70800682
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CID 72212717

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole (CID 146049296) is 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole is Cn1ncc(Br)c1C(C)(F)F.
What is the InChIKey of 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole?
The InChIKey is MDBMOHQSEZYGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF2N2/c1-6(8,9)5-4(7)3-10-11(5)2/h3H,1-2H3.
What are the key properties of 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole?
4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole has a molecular weight of 225.04 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,1-difluoroethyl)-1-methylpyrazole is sourced from PubChem (CID 146049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).